USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 158 SER OG : rot -52:sc= -0.337! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 3.210 12.399 -7.630 1.00 0.00 N ATOM 2 CA PHE A 155 4.429 11.863 -8.288 1.00 0.00 C ATOM 3 C PHE A 155 4.354 10.347 -8.444 1.00 0.00 C ATOM 4 O PHE A 155 3.864 9.645 -7.560 1.00 0.00 O ATOM 5 CB PHE A 155 5.645 12.251 -7.451 1.00 0.00 C ATOM 6 CG PHE A 155 6.535 13.259 -8.119 1.00 0.00 C ATOM 7 CD1 PHE A 155 6.177 14.597 -8.165 1.00 0.00 C ATOM 8 CD2 PHE A 155 7.732 12.868 -8.698 1.00 0.00 C ATOM 9 CE1 PHE A 155 6.995 15.526 -8.779 1.00 0.00 C ATOM 10 CE2 PHE A 155 8.553 13.794 -9.313 1.00 0.00 C ATOM 11 CZ PHE A 155 8.184 15.124 -9.353 1.00 0.00 C ATOM 0 HA PHE A 155 4.511 12.289 -9.288 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.306 12.654 -6.497 1.00 0.00 H new ATOM 0 HB3 PHE A 155 6.225 11.355 -7.231 1.00 0.00 H new ATOM 0 HD1 PHE A 155 5.248 14.917 -7.716 1.00 0.00 H new ATOM 0 HD2 PHE A 155 8.026 11.829 -8.668 1.00 0.00 H new ATOM 0 HE1 PHE A 155 6.704 16.566 -8.810 1.00 0.00 H new ATOM 0 HE2 PHE A 155 9.483 13.478 -9.762 1.00 0.00 H new ATOM 0 HZ PHE A 155 8.825 15.849 -9.833 1.00 0.00 H new ATOM 23 N LEU A 156 4.841 9.850 -9.577 1.00 0.00 N ATOM 24 CA LEU A 156 4.829 8.421 -9.858 1.00 0.00 C ATOM 25 C LEU A 156 5.865 7.688 -9.012 1.00 0.00 C ATOM 26 O LEU A 156 6.541 8.291 -8.178 1.00 0.00 O ATOM 27 CB LEU A 156 5.099 8.171 -11.342 1.00 0.00 C ATOM 28 CG LEU A 156 4.062 8.766 -12.298 1.00 0.00 C ATOM 29 CD1 LEU A 156 4.433 10.195 -12.662 1.00 0.00 C ATOM 30 CD2 LEU A 156 3.939 7.908 -13.547 1.00 0.00 C ATOM 0 H LEU A 156 5.250 10.420 -10.317 1.00 0.00 H new ATOM 0 HA LEU A 156 3.842 8.036 -9.603 1.00 0.00 H new ATOM 0 HB2 LEU A 156 6.078 8.580 -11.592 1.00 0.00 H new ATOM 0 HB3 LEU A 156 5.151 7.095 -11.510 1.00 0.00 H new ATOM 0 HG LEU A 156 3.095 8.781 -11.796 1.00 0.00 H new ATOM 0 HD11 LEU A 156 3.685 10.603 -13.342 1.00 0.00 H new ATOM 0 HD12 LEU A 156 4.471 10.803 -11.758 1.00 0.00 H new ATOM 0 HD13 LEU A 156 5.409 10.205 -13.147 1.00 0.00 H new ATOM 0 HD21 LEU A 156 3.198 8.344 -14.217 1.00 0.00 H new ATOM 0 HD22 LEU A 156 4.903 7.862 -14.053 1.00 0.00 H new ATOM 0 HD23 LEU A 156 3.628 6.901 -13.268 1.00 0.00 H new ATOM 42 N GLN A 157 5.978 6.379 -9.233 1.00 0.00 N ATOM 43 CA GLN A 157 6.924 5.540 -8.500 1.00 0.00 C ATOM 44 C GLN A 157 6.365 5.176 -7.133 1.00 0.00 C ATOM 45 O GLN A 157 7.100 5.059 -6.152 1.00 0.00 O ATOM 46 CB GLN A 157 8.285 6.231 -8.357 1.00 0.00 C ATOM 47 CG GLN A 157 9.450 5.377 -8.827 1.00 0.00 C ATOM 48 CD GLN A 157 9.787 5.605 -10.287 1.00 0.00 C ATOM 49 OE1 GLN A 157 8.907 5.875 -11.106 1.00 0.00 O ATOM 50 NE2 GLN A 157 11.068 5.498 -10.623 1.00 0.00 N ATOM 0 H GLN A 157 5.420 5.873 -9.921 1.00 0.00 H new ATOM 0 HA GLN A 157 7.072 4.624 -9.072 1.00 0.00 H new ATOM 0 HB2 GLN A 157 8.273 7.161 -8.926 1.00 0.00 H new ATOM 0 HB3 GLN A 157 8.440 6.499 -7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 157 10.326 5.597 -8.217 1.00 0.00 H new ATOM 0 HG3 GLN A 157 9.210 4.325 -8.673 1.00 0.00 H new ATOM 0 HE21 GLN A 157 11.764 5.273 -9.913 1.00 0.00 H new ATOM 0 HE22 GLN A 157 11.355 5.641 -11.591 1.00 0.00 H new ATOM 59 N SER A 158 5.055 4.986 -7.086 1.00 0.00 N ATOM 60 CA SER A 158 4.369 4.622 -5.858 1.00 0.00 C ATOM 61 C SER A 158 2.973 4.112 -6.182 1.00 0.00 C ATOM 62 O SER A 158 1.983 4.821 -6.005 1.00 0.00 O ATOM 63 CB SER A 158 4.289 5.818 -4.905 1.00 0.00 C ATOM 64 OG SER A 158 5.325 6.750 -5.163 1.00 0.00 O ATOM 0 H SER A 158 4.441 5.080 -7.895 1.00 0.00 H new ATOM 0 HA SER A 158 4.934 3.832 -5.363 1.00 0.00 H new ATOM 0 HB2 SER A 158 3.321 6.308 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.358 5.470 -3.874 1.00 0.00 H new ATOM 0 HG SER A 158 6.188 6.285 -5.174 1.00 0.00 H new ATOM 70 N ASP A 159 2.905 2.880 -6.679 1.00 0.00 N ATOM 71 CA ASP A 159 1.635 2.264 -7.059 1.00 0.00 C ATOM 72 C ASP A 159 1.149 2.818 -8.397 1.00 0.00 C ATOM 73 O ASP A 159 0.931 2.063 -9.346 1.00 0.00 O ATOM 74 CB ASP A 159 0.572 2.478 -5.974 1.00 0.00 C ATOM 75 CG ASP A 159 0.092 1.172 -5.372 1.00 0.00 C ATOM 76 OD1 ASP A 159 0.154 0.138 -6.070 1.00 0.00 O ATOM 77 OD2 ASP A 159 -0.346 1.183 -4.202 1.00 0.00 O ATOM 0 H ASP A 159 3.719 2.285 -6.829 1.00 0.00 H new ATOM 0 HA ASP A 159 1.800 1.192 -7.165 1.00 0.00 H new ATOM 0 HB2 ASP A 159 0.983 3.109 -5.186 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.277 3.012 -6.401 1.00 0.00 H new ATOM 82 N VAL A 160 0.985 4.139 -8.474 1.00 0.00 N ATOM 83 CA VAL A 160 0.531 4.793 -9.704 1.00 0.00 C ATOM 84 C VAL A 160 -0.944 4.490 -9.994 1.00 0.00 C ATOM 85 O VAL A 160 -1.716 5.387 -10.330 1.00 0.00 O ATOM 86 CB VAL A 160 1.417 4.392 -10.911 1.00 0.00 C ATOM 87 CG1 VAL A 160 0.587 4.057 -12.145 1.00 0.00 C ATOM 88 CG2 VAL A 160 2.412 5.499 -11.226 1.00 0.00 C ATOM 0 H VAL A 160 1.160 4.779 -7.699 1.00 0.00 H new ATOM 0 HA VAL A 160 0.627 5.868 -9.551 1.00 0.00 H new ATOM 0 HB VAL A 160 1.961 3.490 -10.631 1.00 0.00 H new ATOM 0 HG11 VAL A 160 1.250 3.782 -12.966 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -0.078 3.223 -11.921 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -0.005 4.926 -12.432 1.00 0.00 H new ATOM 0 HG21 VAL A 160 3.028 5.204 -12.076 1.00 0.00 H new ATOM 0 HG22 VAL A 160 1.873 6.415 -11.469 1.00 0.00 H new ATOM 0 HG23 VAL A 160 3.049 5.673 -10.359 1.00 0.00 H new ATOM 98 N PHE A 161 -1.326 3.222 -9.856 1.00 0.00 N ATOM 99 CA PHE A 161 -2.700 2.797 -10.093 1.00 0.00 C ATOM 100 C PHE A 161 -3.616 3.273 -8.967 1.00 0.00 C ATOM 101 O PHE A 161 -4.829 3.073 -9.010 1.00 0.00 O ATOM 102 CB PHE A 161 -2.764 1.270 -10.251 1.00 0.00 C ATOM 103 CG PHE A 161 -3.077 0.517 -8.985 1.00 0.00 C ATOM 104 CD1 PHE A 161 -2.429 0.822 -7.798 1.00 0.00 C ATOM 105 CD2 PHE A 161 -4.022 -0.497 -8.986 1.00 0.00 C ATOM 106 CE1 PHE A 161 -2.720 0.130 -6.637 1.00 0.00 C ATOM 107 CE2 PHE A 161 -4.315 -1.192 -7.829 1.00 0.00 C ATOM 108 CZ PHE A 161 -3.664 -0.878 -6.653 1.00 0.00 C ATOM 0 H PHE A 161 -0.697 2.468 -9.579 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.050 3.251 -11.020 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.520 1.027 -10.998 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -1.808 0.919 -10.639 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -1.689 1.608 -7.780 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.535 -0.747 -9.903 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -2.209 0.378 -5.718 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -5.053 -1.980 -7.844 1.00 0.00 H new ATOM 0 HZ PHE A 161 -3.892 -1.420 -5.747 1.00 0.00 H new ATOM 118 N PHE A 162 -3.017 3.911 -7.965 1.00 0.00 N ATOM 119 CA PHE A 162 -3.749 4.433 -6.822 1.00 0.00 C ATOM 120 C PHE A 162 -2.898 5.454 -6.073 1.00 0.00 C ATOM 121 O PHE A 162 -3.175 5.781 -4.919 1.00 0.00 O ATOM 122 CB PHE A 162 -4.153 3.304 -5.880 1.00 0.00 C ATOM 123 CG PHE A 162 -5.640 3.135 -5.696 1.00 0.00 C ATOM 124 CD1 PHE A 162 -6.539 3.516 -6.684 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.138 2.587 -4.523 1.00 0.00 C ATOM 126 CE1 PHE A 162 -7.899 3.351 -6.504 1.00 0.00 C ATOM 127 CE2 PHE A 162 -7.497 2.421 -4.339 1.00 0.00 C ATOM 128 CZ PHE A 162 -8.379 2.804 -5.330 1.00 0.00 C ATOM 0 H PHE A 162 -2.012 4.079 -7.926 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.652 4.921 -7.188 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.739 2.369 -6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.699 3.483 -4.906 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -6.171 3.946 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.454 2.286 -3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -8.587 3.650 -7.281 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.869 1.992 -3.421 1.00 0.00 H new ATOM 0 HZ PHE A 162 -9.442 2.676 -5.187 1.00 0.00 H new ATOM 138 N LEU A 163 -1.885 5.990 -6.759 1.00 0.00 N ATOM 139 CA LEU A 163 -1.026 7.014 -6.183 1.00 0.00 C ATOM 140 C LEU A 163 -1.825 8.293 -6.008 1.00 0.00 C ATOM 141 O LEU A 163 -1.349 9.285 -5.457 1.00 0.00 O ATOM 142 CB LEU A 163 0.166 7.276 -7.094 1.00 0.00 C ATOM 143 CG LEU A 163 1.471 7.551 -6.361 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.661 7.234 -7.252 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.519 8.994 -5.887 1.00 0.00 C ATOM 0 H LEU A 163 -1.644 5.728 -7.715 1.00 0.00 H new ATOM 0 HA LEU A 163 -0.658 6.672 -5.216 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.305 6.414 -7.747 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -0.063 8.127 -7.735 1.00 0.00 H new ATOM 0 HG LEU A 163 1.521 6.903 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.585 7.437 -6.711 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.631 6.183 -7.538 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.621 7.855 -8.147 1.00 0.00 H new ATOM 0 HD21 LEU A 163 2.459 9.174 -5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.447 9.662 -6.746 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.686 9.183 -5.210 1.00 0.00 H new ATOM 157 N PHE A 164 -3.051 8.241 -6.501 1.00 0.00 N ATOM 158 CA PHE A 164 -3.971 9.362 -6.445 1.00 0.00 C ATOM 159 C PHE A 164 -4.454 9.597 -5.018 1.00 0.00 C ATOM 160 O PHE A 164 -4.127 10.612 -4.404 1.00 0.00 O ATOM 161 CB PHE A 164 -5.169 9.061 -7.344 1.00 0.00 C ATOM 162 CG PHE A 164 -5.015 9.575 -8.747 1.00 0.00 C ATOM 163 CD1 PHE A 164 -4.565 10.865 -8.980 1.00 0.00 C ATOM 164 CD2 PHE A 164 -5.320 8.769 -9.832 1.00 0.00 C ATOM 165 CE1 PHE A 164 -4.424 11.341 -10.270 1.00 0.00 C ATOM 166 CE2 PHE A 164 -5.180 9.241 -11.124 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.730 10.528 -11.343 1.00 0.00 C ATOM 0 H PHE A 164 -3.438 7.413 -6.954 1.00 0.00 H new ATOM 0 HA PHE A 164 -3.456 10.261 -6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.326 7.983 -7.377 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -6.063 9.500 -6.902 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.322 11.505 -8.145 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.671 7.761 -9.667 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -4.074 12.349 -10.439 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -5.422 8.604 -11.961 1.00 0.00 H new ATOM 0 HZ PHE A 164 -4.618 10.898 -12.351 1.00 0.00 H new ATOM 177 N LEU A 165 -5.230 8.656 -4.493 1.00 0.00 N ATOM 178 CA LEU A 165 -5.747 8.774 -3.136 1.00 0.00 C ATOM 179 C LEU A 165 -4.616 8.730 -2.118 1.00 0.00 C ATOM 180 O LEU A 165 -4.249 9.750 -1.536 1.00 0.00 O ATOM 181 CB LEU A 165 -6.746 7.656 -2.839 1.00 0.00 C ATOM 182 CG LEU A 165 -8.215 8.084 -2.836 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.471 9.102 -1.735 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.606 8.653 -4.191 1.00 0.00 C ATOM 0 H LEU A 165 -5.513 7.808 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.255 9.735 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.615 6.866 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.507 7.225 -1.867 1.00 0.00 H new ATOM 0 HG LEU A 165 -8.830 7.205 -2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.521 9.395 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.229 8.661 -0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.847 9.980 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.654 8.952 -4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.985 9.520 -4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -8.460 7.895 -4.960 1.00 0.00 H new ATOM 196 N LEU A 166 -4.076 7.536 -1.899 1.00 0.00 N ATOM 197 CA LEU A 166 -2.998 7.352 -0.940 1.00 0.00 C ATOM 198 C LEU A 166 -2.307 6.006 -1.147 1.00 0.00 C ATOM 199 O LEU A 166 -2.820 4.969 -0.724 1.00 0.00 O ATOM 200 CB LEU A 166 -3.557 7.447 0.480 1.00 0.00 C ATOM 201 CG LEU A 166 -3.137 8.694 1.261 1.00 0.00 C ATOM 202 CD1 LEU A 166 -3.661 8.633 2.687 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.623 8.842 1.253 1.00 0.00 C ATOM 0 H LEU A 166 -4.369 6.682 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.257 8.137 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.645 7.419 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.242 6.565 1.038 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.571 9.568 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -3.352 9.528 3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -4.749 8.575 2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.258 7.752 3.185 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.342 9.734 1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.169 7.965 1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.272 8.933 0.225 1.00 0.00 H new ATOM 215 N PRO A 167 -1.130 5.995 -1.799 1.00 0.00 N ATOM 216 CA PRO A 167 -0.386 4.756 -2.049 1.00 0.00 C ATOM 217 C PRO A 167 0.154 4.134 -0.764 1.00 0.00 C ATOM 218 O PRO A 167 1.048 4.689 -0.124 1.00 0.00 O ATOM 219 CB PRO A 167 0.768 5.201 -2.947 1.00 0.00 C ATOM 220 CG PRO A 167 0.938 6.654 -2.663 1.00 0.00 C ATOM 221 CD PRO A 167 -0.434 7.176 -2.340 1.00 0.00 C ATOM 0 HA PRO A 167 -1.019 3.989 -2.496 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.679 4.646 -2.724 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.539 5.028 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.622 6.811 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.360 7.173 -3.523 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.394 7.987 -1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.934 7.566 -3.226 1.00 0.00 H new ATOM 229 N PRO A 168 -0.383 2.969 -0.365 1.00 0.00 N ATOM 230 CA PRO A 168 0.047 2.272 0.851 1.00 0.00 C ATOM 231 C PRO A 168 1.360 1.512 0.666 1.00 0.00 C ATOM 232 O PRO A 168 1.464 0.342 1.032 1.00 0.00 O ATOM 233 CB PRO A 168 -1.097 1.292 1.100 1.00 0.00 C ATOM 234 CG PRO A 168 -1.606 0.975 -0.264 1.00 0.00 C ATOM 235 CD PRO A 168 -1.459 2.239 -1.065 1.00 0.00 C ATOM 0 HA PRO A 168 0.238 2.964 1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.750 0.396 1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.874 1.736 1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.038 0.160 -0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.647 0.655 -0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.193 2.029 -2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.386 2.812 -1.084 1.00 0.00 H new ATOM 243 N ILE A 169 2.363 2.181 0.105 1.00 0.00 N ATOM 244 CA ILE A 169 3.662 1.558 -0.114 1.00 0.00 C ATOM 245 C ILE A 169 4.441 1.453 1.191 1.00 0.00 C ATOM 246 O ILE A 169 5.163 0.486 1.420 1.00 0.00 O ATOM 247 CB ILE A 169 4.504 2.342 -1.135 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.482 3.831 -0.801 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.994 2.099 -2.547 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.580 4.622 -1.480 1.00 0.00 C ATOM 0 H ILE A 169 2.301 3.151 -0.205 1.00 0.00 H new ATOM 0 HA ILE A 169 3.470 0.560 -0.508 1.00 0.00 H new ATOM 0 HB ILE A 169 5.534 1.990 -1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.516 4.245 -1.090 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.572 3.954 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.602 2.662 -3.255 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.057 1.036 -2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.956 2.425 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.501 5.671 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.551 4.235 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.479 4.530 -2.561 1.00 0.00 H new ATOM 262 N ILE A 170 4.284 2.465 2.035 1.00 0.00 N ATOM 263 CA ILE A 170 4.963 2.516 3.324 1.00 0.00 C ATOM 264 C ILE A 170 4.293 1.602 4.342 1.00 0.00 C ATOM 265 O ILE A 170 4.965 0.893 5.091 1.00 0.00 O ATOM 266 CB ILE A 170 4.991 3.953 3.880 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.440 4.943 2.799 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.905 4.035 5.093 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.654 4.489 2.017 1.00 0.00 C ATOM 0 H ILE A 170 3.686 3.270 1.847 1.00 0.00 H new ATOM 0 HA ILE A 170 5.984 2.174 3.157 1.00 0.00 H new ATOM 0 HB ILE A 170 3.981 4.222 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.615 5.108 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.660 5.902 3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.914 5.056 5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.541 3.362 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.916 3.746 4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.909 5.242 1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.495 4.352 2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.433 3.545 1.518 1.00 0.00 H new ATOM 281 N LEU A 171 2.963 1.614 4.362 1.00 0.00 N ATOM 282 CA LEU A 171 2.213 0.773 5.287 1.00 0.00 C ATOM 283 C LEU A 171 2.448 -0.693 4.951 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.469 5.784 1.00 0.00 O ATOM 285 CB LEU A 171 0.720 1.100 5.216 1.00 0.00 C ATOM 286 CG LEU A 171 -0.072 0.792 6.488 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.067 -0.676 6.859 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.394 1.680 7.632 1.00 0.00 C ATOM 0 H LEU A 171 2.386 2.193 3.752 1.00 0.00 H new ATOM 0 HA LEU A 171 2.559 0.967 6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.606 2.159 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.281 0.543 4.389 1.00 0.00 H new ATOM 0 HG LEU A 171 -1.125 1.000 6.299 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.503 -0.878 7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.314 -1.294 6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.118 -0.910 7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.180 1.448 8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.453 1.503 7.822 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.243 2.726 7.365 1.00 0.00 H new ATOM 300 N ASP A 172 2.141 -1.054 3.711 1.00 0.00 N ATOM 301 CA ASP A 172 2.337 -2.414 3.232 1.00 0.00 C ATOM 302 C ASP A 172 3.819 -2.698 2.968 1.00 0.00 C ATOM 303 O ASP A 172 4.170 -3.773 2.483 1.00 0.00 O ATOM 304 CB ASP A 172 1.521 -2.653 1.959 1.00 0.00 C ATOM 305 CG ASP A 172 0.459 -3.719 2.147 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.827 -4.900 2.323 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.740 -3.373 2.118 1.00 0.00 O ATOM 0 H ASP A 172 1.752 -0.417 3.015 1.00 0.00 H new ATOM 0 HA ASP A 172 1.992 -3.097 4.009 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.046 -1.720 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.190 -2.949 1.151 1.00 0.00 H new ATOM 312 N ALA A 173 4.688 -1.737 3.292 1.00 0.00 N ATOM 313 CA ALA A 173 6.118 -1.913 3.088 1.00 0.00 C ATOM 314 C ALA A 173 6.656 -2.913 4.100 1.00 0.00 C ATOM 315 O ALA A 173 7.372 -3.853 3.752 1.00 0.00 O ATOM 316 CB ALA A 173 6.846 -0.581 3.218 1.00 0.00 C ATOM 0 H ALA A 173 4.424 -0.837 3.693 1.00 0.00 H new ATOM 0 HA ALA A 173 6.289 -2.295 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.914 -0.733 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.466 0.116 2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.680 -0.171 4.214 1.00 0.00 H new ATOM 322 N GLY A 174 6.271 -2.713 5.354 1.00 0.00 N ATOM 323 CA GLY A 174 6.677 -3.608 6.420 1.00 0.00 C ATOM 324 C GLY A 174 5.466 -4.214 7.102 1.00 0.00 C ATOM 325 O GLY A 174 5.523 -5.325 7.628 1.00 0.00 O ATOM 0 H GLY A 174 5.679 -1.939 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.307 -4.400 6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.277 -3.064 7.149 1.00 0.00 H new ATOM 329 N TYR A 175 4.361 -3.467 7.069 1.00 0.00 N ATOM 330 CA TYR A 175 3.094 -3.886 7.654 1.00 0.00 C ATOM 331 C TYR A 175 3.077 -3.744 9.177 1.00 0.00 C ATOM 332 O TYR A 175 2.012 -3.788 9.792 1.00 0.00 O ATOM 333 CB TYR A 175 2.758 -5.327 7.259 1.00 0.00 C ATOM 334 CG TYR A 175 1.366 -5.755 7.662 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.118 -6.281 8.924 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.298 -5.634 6.782 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.153 -6.674 9.297 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.976 -6.024 7.148 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.196 -6.543 8.405 1.00 0.00 C ATOM 340 OH TYR A 175 -2.464 -6.935 8.773 1.00 0.00 O ATOM 0 H TYR A 175 4.324 -2.547 6.631 1.00 0.00 H new ATOM 0 HA TYR A 175 2.332 -3.218 7.253 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.864 -5.433 6.179 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.483 -5.999 7.718 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.933 -6.384 9.625 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.466 -5.228 5.795 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.328 -7.081 10.282 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.795 -5.922 6.452 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.084 -6.776 8.031 1.00 0.00 H new ATOM 350 N PHE A 176 4.243 -3.548 9.782 1.00 0.00 N ATOM 351 CA PHE A 176 4.326 -3.372 11.228 1.00 0.00 C ATOM 352 C PHE A 176 4.335 -1.885 11.553 1.00 0.00 C ATOM 353 O PHE A 176 5.046 -1.428 12.448 1.00 0.00 O ATOM 354 CB PHE A 176 5.583 -4.048 11.784 1.00 0.00 C ATOM 355 CG PHE A 176 6.864 -3.427 11.303 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.391 -3.764 10.066 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.542 -2.508 12.087 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.569 -3.197 9.621 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.721 -1.937 11.647 1.00 0.00 C ATOM 360 CZ PHE A 176 9.236 -2.281 10.412 1.00 0.00 C ATOM 0 H PHE A 176 5.140 -3.507 9.297 1.00 0.00 H new ATOM 0 HA PHE A 176 3.459 -3.839 11.695 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.556 -4.007 12.873 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.572 -5.101 11.504 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.874 -4.479 9.443 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.145 -2.235 13.053 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.969 -3.469 8.655 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.240 -1.222 12.268 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.157 -1.835 10.066 1.00 0.00 H new ATOM 370 N LEU A 177 3.544 -1.137 10.789 1.00 0.00 N ATOM 371 CA LEU A 177 3.443 0.304 10.942 1.00 0.00 C ATOM 372 C LEU A 177 4.783 0.985 10.667 1.00 0.00 C ATOM 373 O LEU A 177 5.181 1.899 11.388 1.00 0.00 O ATOM 374 CB LEU A 177 2.942 0.661 12.342 1.00 0.00 C ATOM 375 CG LEU A 177 1.425 0.586 12.524 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.077 0.147 13.938 1.00 0.00 C ATOM 377 CD2 LEU A 177 0.784 1.930 12.210 1.00 0.00 C ATOM 0 H LEU A 177 2.956 -1.517 10.047 1.00 0.00 H new ATOM 0 HA LEU A 177 2.723 0.668 10.209 1.00 0.00 H new ATOM 0 HB2 LEU A 177 3.413 -0.009 13.062 1.00 0.00 H new ATOM 0 HB3 LEU A 177 3.272 1.671 12.583 1.00 0.00 H new ATOM 0 HG LEU A 177 1.032 -0.155 11.828 1.00 0.00 H new ATOM 0 HD11 LEU A 177 -0.006 0.100 14.048 1.00 0.00 H new ATOM 0 HD12 LEU A 177 1.505 -0.837 14.129 1.00 0.00 H new ATOM 0 HD13 LEU A 177 1.483 0.864 14.652 1.00 0.00 H new ATOM 0 HD21 LEU A 177 -0.295 1.859 12.345 1.00 0.00 H new ATOM 0 HD22 LEU A 177 1.184 2.690 12.882 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.004 2.206 11.179 1.00 0.00 H new ATOM 389 N PRO A 178 5.495 0.554 9.606 1.00 0.00 N ATOM 390 CA PRO A 178 6.788 1.133 9.228 1.00 0.00 C ATOM 391 C PRO A 178 6.811 2.657 9.336 1.00 0.00 C ATOM 392 O PRO A 178 7.474 3.212 10.212 1.00 0.00 O ATOM 393 CB PRO A 178 6.928 0.679 7.776 1.00 0.00 C ATOM 394 CG PRO A 178 6.288 -0.653 7.765 1.00 0.00 C ATOM 395 CD PRO A 178 5.100 -0.529 8.677 1.00 0.00 C ATOM 0 HA PRO A 178 7.601 0.813 9.880 1.00 0.00 H new ATOM 0 HB2 PRO A 178 6.433 1.367 7.091 1.00 0.00 H new ATOM 0 HB3 PRO A 178 7.973 0.624 7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.983 -0.934 6.757 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.975 -1.423 8.116 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.194 -0.276 8.126 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.901 -1.461 9.207 1.00 0.00 H new ATOM 403 N LEU A 179 6.089 3.330 8.444 1.00 0.00 N ATOM 404 CA LEU A 179 6.039 4.785 8.449 1.00 0.00 C ATOM 405 C LEU A 179 7.443 5.367 8.343 1.00 0.00 C ATOM 406 O LEU A 179 7.867 6.162 9.181 1.00 0.00 O ATOM 407 CB LEU A 179 5.347 5.291 9.718 1.00 0.00 C ATOM 408 CG LEU A 179 3.844 5.544 9.577 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.580 6.624 8.541 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.122 4.258 9.205 1.00 0.00 C ATOM 0 H LEU A 179 5.532 2.890 7.711 1.00 0.00 H new ATOM 0 HA LEU A 179 5.462 5.113 7.584 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.505 4.564 10.515 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.828 6.217 10.032 1.00 0.00 H new ATOM 0 HG LEU A 179 3.460 5.889 10.537 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.506 6.790 8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.067 7.550 8.848 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.977 6.308 7.576 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.054 4.455 9.109 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.509 3.885 8.257 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.284 3.512 9.983 1.00 0.00 H new ATOM 422 N ARG A 180 8.163 4.948 7.309 1.00 0.00 N ATOM 423 CA ARG A 180 9.528 5.409 7.090 1.00 0.00 C ATOM 424 C ARG A 180 10.421 4.985 8.249 1.00 0.00 C ATOM 425 O ARG A 180 11.050 5.818 8.904 1.00 0.00 O ATOM 426 CB ARG A 180 9.561 6.932 6.926 1.00 0.00 C ATOM 427 CG ARG A 180 8.948 7.416 5.622 1.00 0.00 C ATOM 428 CD ARG A 180 8.430 8.840 5.745 1.00 0.00 C ATOM 429 NE ARG A 180 7.119 8.892 6.384 1.00 0.00 N ATOM 430 CZ ARG A 180 6.597 9.995 6.917 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.272 11.137 6.888 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.397 9.955 7.481 1.00 0.00 N ATOM 0 H ARG A 180 7.823 4.289 6.608 1.00 0.00 H new ATOM 0 HA ARG A 180 9.903 4.954 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.030 7.391 7.760 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.595 7.273 6.981 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.693 7.366 4.828 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.131 6.754 5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.138 9.435 6.322 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.368 9.290 4.754 1.00 0.00 H new ATOM 0 HE ARG A 180 6.570 8.033 6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.195 11.173 6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.868 11.979 7.298 1.00 0.00 H new ATOM 0 HH21 ARG A 180 4.874 9.079 7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 180 4.997 10.800 7.889 1.00 0.00 H new HETATM 446 N HSL A 181 10.456 3.625 8.494 1.00 0.00 N HETATM 447 CA HSL A 181 11.248 3.050 9.559 1.00 0.00 C HETATM 448 C HSL A 181 12.315 2.098 9.038 1.00 0.00 C HETATM 449 O HSL A 181 13.334 2.388 8.456 1.00 0.00 O HETATM 450 CB HSL A 181 10.448 2.186 10.522 1.00 0.00 C HETATM 451 CG HSL A 181 10.726 0.781 10.006 1.00 0.00 C HETATM 452 OD HSL A 181 11.953 0.837 9.326 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.772 0.068 10.829 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.929 0.448 9.341 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.778 2.313 11.553 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.385 2.426 10.496 1.00 0.00 H new HETATM 0 HA HSL A 181 11.660 3.931 10.052 1.00 0.00 H new TER 459 HSL A 181